7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide

C40H47BrF2N4O5 — CID 139964180

About 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide (PubChem CID 139964180) has the molecular formula C40H47BrF2N4O5 and a molecular weight of 781.74 g/mol. Its IUPAC name is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide.

Molecular Properties

• Compound Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide
• PubChem CID: 139964180
• Molecular Formula: C40H47BrF2N4O5
• Molecular Weight: 781.74 g/mol
• Exact Mass: 780.27
• IUPAC Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide
• SMILES: C=CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-]
• InChI: InChI=1S/C40H47F2N4O5.BrH/c1-4-12-44(31-22-29(41)21-30(42)23-31)40(48)37-28-45(32-24-34(49-2)26-35(25-32)50-3)38-27-33(10-11-36(38)39(37)47)51-20-9-7-5-6-8-16-46-17-13-43(14-18-46)15-19-46;/h4,10-11,21-28H,1,5-9,12-20H2,2-3H3;1H/q+1;/p-1
• InChIKey: VPPCCDIWDCNMJY-UHFFFAOYSA-M
• XLogP: 3.60
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.74
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide?

The IUPAC name of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide (CID 139964180) is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide.

What is the SMILES notation for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide?

The canonical SMILES for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide is C=CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-].

What is the InChIKey of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide?

The InChIKey is VPPCCDIWDCNMJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H47F2N4O5.BrH/c1-4-12-44(31-22-29(41)21-30(42)23-31)40(48)37-28-45(32-24-34(49-2)26-35(25-32)50-3)38-27-33(10-11-36(38)39(37)47)51-20-9-7-5-6-8-16-46-17-13-43(14-18-46)15-19-46;/h4,10-11,21-28H,1,5-9,12-20H2,2-3H3;1H/q+1;/p-1.

What are the key properties of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide?

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide has a molecular weight of 781.74 g/mol, XLogP of 3.60, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide bromide is sourced from PubChem (CID 139964180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).